Paeonoside Decaacetate
PubChem CID: 52952637
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| Compound Synonyms | Paeonoside Decaacetate, CHEBI:67930, kaempferol-3,7-di-O-beta-D-glucopyranoside decacetate, 4-{5-(acetyloxy)-4-oxo-3,7-bis[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-4H-chromen-2-yl}phenyl acetate, ((2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-((2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl)oxychromen-7-yl)oxyoxan-2-yl)methyl acetate, [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate, 4-(5-(acetyloxy)-4-oxo-3,7-bis((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-4H-chromen-2-yl)phenyl acetate, CHEMBL1774170, Q27136403 |
|---|---|
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C47H50O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLVNWKWBXDAKIC-GHNQEIAISA-N |
| Fcsp3 | 0.4680851063829787 |
| Logs | -4.968 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.408 |
| Compound Name | Paeonoside Decaacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1030.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1030.26 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1030.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.550415980821918 |
| Inchi | InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=C(O3)C4=CC=C(C=C4)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Staphisagria (Plant) Rel Props:Source_db:npass_chem_all